MMsINC Database Search


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MMsINC code: MMs02300071

Type: Neutral
Formula: C₁₃H₈BrNOS

SMILES:

Brc1cc2sc(nc2cc1)-c1ccc(O)cc1

InChI:

InChI=1/C13H8BrNOS/c14-9-3-6-11-12(7-9)17-13(15-11)8-1-4-10(16)5-2-8/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2866 kcal/mol

Physical Properties
Molecular Weight: 306.183 g/mol	logS: -5.48409	SlogP: 4.4314	Reactive groups: 0

Topological Properties
Globularity: 0.0019776	Sterimol/B1: 2.13196	Sterimol/B2: 2.30571	Sterimol/B3: 2.65344
Sterimol/B4: 5.24377	Sterimol/L: 16.0995

Surface and Volume Properties
Accessible surface: 466.365	Positive charged surface: 194.937	Negative charged surface: 271.428	Volume: 238
Hydrophobic surface: 389.438	Hydrophilic surface: 76.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.